Chemoinformaics analysis of PENTYL-BENZENE
Molecular Weight | 148.249 | nRot | 4 |
Heavy Atom Molecular Weight | 132.121 | nRig | 6 |
Exact Molecular Weight | 148.125 | nRing | 1 |
Solubility: LogS | -4.62 | nHRing | 0 |
Solubility: LogP | 4.505 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 29.0387 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.574 |
Synth | 1.154 |
Natural Product Likeliness | 0.031 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.004 |
HIA | 0.002 |
CACO-2 | -4.247 |
MDCK | 0.0000161 |
BBB | 0.842 |
PPB | 0.957709 |
VDSS | 1.864 |
FU | 0.0275793 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.642 |
CYP2c19-inh | 0.879 |
CYP2c19-sub | 0.176 |
CYP2c9-inh | 0.638 |
CYP2c9-sub | 0.44 |
CYP2d6-inh | 0.163 |
CYP2d6-sub | 0.124 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.245 |
CL | 8.316 |
T12 | 0.438 |
hERG | 0.095 |
Ames | 0.01 |
ROA | 0.049 |
SkinSen | 0.803 |
Carcinogencity | 0.212 |
EI | 0.994 |
Respiratory | 0.157 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.804679 |